MMsINC Database Search


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MMsINC code: MMs02611199

Type: Neutral
Formula: C₁₃H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)CC(=O)N1CCC(=O)NCC1

InChI:

InChI=1/C13H15FN2O2/c14-11-3-1-10(2-4-11)9-13(18)16-7-5-12(17)15-6-8-16/h1-4H,5-9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1609 kcal/mol

Physical Properties
Molecular Weight: 250.273 g/mol	logS: -1.9848	SlogP: 0.71667	Reactive groups: 0

Topological Properties
Globularity: 0.110552	Sterimol/B1: 2.47521	Sterimol/B2: 3.64935	Sterimol/B3: 4.24374
Sterimol/B4: 5.01742	Sterimol/L: 14.8524

Surface and Volume Properties
Accessible surface: 454.647	Positive charged surface: 288.9	Negative charged surface: 165.747	Volume: 228.375
Hydrophobic surface: 356.492	Hydrophilic surface: 98.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.